4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one

C9H13N3OS2 — CID 106382544

IUPAC4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCC1CN=C(NCc2csc(=O)[nH]2)S1
InChIInChI=1S/C9H13N3OS2/c1-2-7-4-11-8(15-7)10-3-6-5-14-9(13)12-6/h5,7H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyQSKLWDKFMRGVCL-UHFFFAOYSA-N
MW243.36 g/mol
LogP1.41
Rot. Bonds3

About 4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382544) has the molecular formula C9H13N3OS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is 4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106382544
Molecular FormulaC9H13N3OS2
Molecular Weight243.36 g/mol
Exact Mass243.05
IUPAC Name4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCC1CN=C(NCc2csc(=O)[nH]2)S1
InChIInChI=1S/C9H13N3OS2/c1-2-7-4-11-8(15-7)10-3-6-5-14-9(13)12-6/h5,7H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyQSKLWDKFMRGVCL-UHFFFAOYSA-N
XLogP1.41
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106382544) is 4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one is CCC1CN=C(NCc2csc(=O)[nH]2)S1.
What is the InChIKey of 4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is QSKLWDKFMRGVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS2/c1-2-7-4-11-8(15-7)10-3-6-5-14-9(13)12-6/h5,7H,2-4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 243.36 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).